(3R)-2-[1-(2-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C20H17ClN4O3 — CID 124696144

About (3R)-2-[1-(2-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3R)-2-[1-(2-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 124696144) has the molecular formula C20H17ClN4O3 and a molecular weight of 396.83 g/mol. Its IUPAC name is (3R)-2-[1-(2-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-2-[1-(2-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 124696144
• Molecular Formula: C20H17ClN4O3
• Molecular Weight: 396.83 g/mol
• Exact Mass: 396.10
• IUPAC Name: (3R)-2-[1-(2-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: Cc1nc(C(=O)N2Cc3ccccc3C[C@@H]2C(=O)O)nn1-c1ccccc1Cl
• InChI: InChI=1S/C20H17ClN4O3/c1-12-22-18(23-25(12)16-9-5-4-8-15(16)21)19(26)24-11-14-7-3-2-6-13(14)10-17(24)20(27)28/h2-9,17H,10-11H2,1H3,(H,27,28)/t17-/m1/s1
• InChIKey: MHQRHQCJQIORRH-QGZVFWFLSA-N
• XLogP: 2.88
• TPSA: 88.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.83
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[1-(2-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The IUPAC name of (3R)-2-[1-(2-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 124696144) is (3R)-2-[1-(2-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

What is the SMILES notation for (3R)-2-[1-(2-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The canonical SMILES for (3R)-2-[1-(2-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is Cc1nc(C(=O)N2Cc3ccccc3C[C@@H]2C(=O)O)nn1-c1ccccc1Cl.

What is the InChIKey of (3R)-2-[1-(2-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The InChIKey is MHQRHQCJQIORRH-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c1-12-22-18(23-25(12)16-9-5-4-8-15(16)21)19(26)24-11-14-7-3-2-6-13(14)10-17(24)20(27)28/h2-9,17H,10-11H2,1H3,(H,27,28)/t17-/m1/s1.

What are the key properties of (3R)-2-[1-(2-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

(3R)-2-[1-(2-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 396.83 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-2-[1-(2-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 124696144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).